The C[sub 6]H[sub 6]-(H[sub 2]O)[sub 2] complex: Theoretical predictions of the structure

Sorenson, Jon M.; Gregory, Jonathon
January 1997
Journal of Chemical Physics;1/15/1997, Vol. 106 Issue 3, p849
Academic Journal
Relates a detailed theoretical study of the C(sub 6)H(sub 6)-(H(sub 2)O)(sub 2) benzene complex. Flatness of the potential surface; Calculation of transition states and corresponding reaction paths for four possible degenerate rearrangements; Prediction of vibrationally averaged structures, bond energies and rotational constants.


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